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Basic information
- Standard SMILES
Cc1ccc2c(c1)N(CC(=O)c1ccccc1C)C(=O)C(NC(=O)Nc1cccc(C(=O)O)c1)CN2C(=O)C1CCCCC1- InChIKey
VSZOGCKWNAHHNU-UHFFFAOYSA-N- Molecular formula
- C34H36N4O6
- Average molar mass
- 596.7 g/mol
- Monoisotopic mass
- 596.26348488
Names & identifiers
- Preferred name
- 3-[3-[1-(2-toluoylmethyl)-2-oxo-5-cyclohexylcarbonyl-8-methyl-1,3,4,5-tetrahydro-2H-1,5-benzodiazepin-3-yl]ureido]benzoic acid
- IUPAC
- 3-[[1-(cyclohexanecarbonyl)-7-methyl-5-[2-(2-methylphenyl)-2-oxoethyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamoylamino]benzoic acid
Names & synonyms
SCHEMBL6176938VSZOGCKWNAHHNU-UHFFFAOYSA-N3-[3-[1-(2-toluoylmethyl)-2-oxo-5-cyclohexylcarbonyl-8-methyl-1,3,4,5-tetrahydro-2H-1,5-benzodiazepin-3-yl]ureido]benzoic acid
Database identifiers
- PubChem CID
- 21202003
Properties
Computed structural propertiesFilling in
- XLogP
- 4.9
- Topological polar surface area
- 136 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 7
- Heavy atoms
- 44
- Formal charge
- 0
- Complexity
- 1,080
Related reactions
2 records
Compound notes
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